ChemSpider 2D Image | 2-[4-(4-Pentylcyclohexyl)phenyl]isoindoline | C25H33N

2-[4-(4-Pentylcyclohexyl)phenyl]isoindoline

  • Molecular FormulaC25H33N
  • Average mass347.536 Da
  • Monoisotopic mass347.261292 Da
  • ChemSpider ID2046773

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Isoindole, 2,3-dihydro-2-[4-(4-pentylcyclohexyl)phenyl]- [ACD/Index Name]
2,3-Dihydro-2-[4-(4-pentylcyclohexyl)phenyl]-1H-isoindole
2-[4-(4-Pentylcyclohexyl)phenyl]isoindolin [German] [ACD/IUPAC Name]
2-[4-(4-Pentylcyclohexyl)phenyl]isoindoline [ACD/IUPAC Name]
2-[4-(4-Pentylcyclohexyl)phényl]isoindoline [French] [ACD/IUPAC Name]
685108-39-8 [RN]
2-[4-(4-pentylcyclohexyl)phenyl]-1,3-dihydroisoindole
2-[4-(4-pentylcyclohexyl)phenyl]-2,3-dihydro-1H-isoindole
MFCD03617561 [MDL number]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04036596 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 496.3±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 221.0±25.3 °C
    Index of Refraction: 1.562
    Molar Refractivity: 110.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.35
    ACD/LogD (pH 5.5): 7.90
    ACD/BCF (pH 5.5): 586795.75
    ACD/KOC (pH 5.5): 462205.88
    ACD/LogD (pH 7.4): 7.92
    ACD/BCF (pH 7.4): 614744.13
    ACD/KOC (pH 7.4): 484220.16
    Polar Surface Area: 3 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 342.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-008  (Modified Grain method)
    Subcooled liquid VP: 7.67E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0002286
       log Kow used: 8.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00050932 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.821E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.72  (KowWin est)
  Log Kaw used:  -3.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5399
   Biowin2 (Non-Linear Model)     :   0.1508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3998  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1726
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8322
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000102 Pa (7.67E-007 mm Hg)
  Log Koa (Koawin est  ): 11.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0293 
       Octanol/air (Koa) model:  0.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.514 
       Mackay model           :  0.701 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.1336 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.632E+006
      Log Koc:  6.420 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.452 (BCF = 283.2)
       log Kow used: 8.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      53.88  hours   (2.245 days)
    Half-Life from Model Lake :      744.1  hours   (31 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0179          1.22         1000       
   Water     1.9             900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.12e+003 hr

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